Molecule Validation and Standardization
☆183Apr 16, 2020Updated 6 years ago
Alternatives and similar repositories for MolVS
Users that are interested in MolVS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Molecular standardisation tool☆78Aug 23, 2020Updated 5 years ago
- Python wrapper for the PubChem PUG REST API.☆496Sep 8, 2025Updated 7 months ago
- Python wrapper for the ChemSpider API☆118Sep 9, 2018Updated 7 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆283Jan 25, 2026Updated 3 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ChEMBL database structure pipelines☆238Nov 24, 2025Updated 5 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆166Feb 17, 2026Updated 2 months ago
- Simple RDKit molecule editor GUI using PySide☆176Jan 10, 2025Updated last year
- Interactive molecule viewer for 2D structures☆253Dec 27, 2025Updated 4 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆839May 17, 2025Updated 11 months ago
- psi4+RDKit☆106May 13, 2025Updated 11 months ago
- Molecular Processing Made Easy.☆534Jun 10, 2024Updated last year
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆63Sep 5, 2022Updated 3 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 4 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- A tool for retrosynthetic planning☆822Apr 13, 2026Updated 2 weeks ago
- 3D molecular fingerprints☆142Feb 4, 2025Updated last year
- ☆77Aug 3, 2023Updated 2 years ago
- ☆136Nov 6, 2022Updated 3 years ago
- a molecular descriptor calculator☆470Feb 7, 2024Updated 2 years ago
- Simple package for fast molecular similarity searches☆169Mar 11, 2026Updated last month
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆195Jan 27, 2022Updated 4 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆495Updated this week
- A Cuda/Thrust implementation of fingerprint similarity searching☆112Jan 24, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆373May 24, 2025Updated 11 months ago
- Derivation of structural alerts from bioactivity data sets☆32Mar 6, 2016Updated 10 years ago
- Automatically extract chemical information from scientific documents☆354Jul 27, 2023Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆278Oct 26, 2024Updated last year
- A python package for chemical space visualization.☆152Apr 6, 2026Updated 3 weeks ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Apr 7, 2023Updated 3 years ago
- ☆115Jan 20, 2021Updated 5 years ago
- A deep learning framework for molecular docking☆901Feb 26, 2026Updated 2 months ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Nov 4, 2023Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- active learning for accelerated high-throughput virtual screening☆204Jun 15, 2024Updated last year
- machine learning, molecular descriptor☆120Apr 10, 2023Updated 3 years ago
- Python wrapper for the NCI Chemical Identifier Resolver (CIR)☆135Mar 8, 2024Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆365Feb 13, 2026Updated 2 months ago
- blogpost notebooks☆20Aug 18, 2020Updated 5 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- ☆13Jul 13, 2019Updated 6 years ago